MMsINC Database Search


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MMsINC code: MMs00460253

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)c1cccnc1)C

InChI:

InChI=1/C20H19N3O3/c1-12(24)23-17(20(25)26-2)10-15-14-7-3-4-8-16(14)22-18(15)19(23)13-6-5-9-21-11-13/h3-9,11,17,19,22H,10H2,1-2H3/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.133 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -2.977	SlogP: 2.69397	Reactive groups: 0

Topological Properties
Globularity: 0.0993159	Sterimol/B1: 2.65374	Sterimol/B2: 4.50978	Sterimol/B3: 4.86036
Sterimol/B4: 7.23791	Sterimol/L: 15.0422

Surface and Volume Properties
Accessible surface: 556.893	Positive charged surface: 375.028	Negative charged surface: 176.413	Volume: 323.125
Hydrophobic surface: 472.394	Hydrophilic surface: 84.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.